5,5-dimethyl-2-(1-pyrrolidin-1-ylethylidene)cyclohexane-1,3-dione

C14H21NO2 — CID 788250

IUPAC5,5-dimethyl-2-(1-pyrrolidin-1-ylethylidene)cyclohexane-1,3-dione
SMILESCC(=C1C(=O)CC(C)(C)CC1=O)N1CCCC1
InChIInChI=1S/C14H21NO2/c1-10(15-6-4-5-7-15)13-11(16)8-14(2,3)9-12(13)17/h4-9H2,1-3H3
InChIKeyGVPQIMQHDUYEEC-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.31
Rot. Bonds1

About 5,5-dimethyl-2-(1-pyrrolidin-1-ylethylidene)cyclohexane-1,3-dione

5,5-dimethyl-2-(1-pyrrolidin-1-ylethylidene)cyclohexane-1,3-dione (PubChem CID 788250) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 5,5-dimethyl-2-(1-pyrrolidin-1-ylethylidene)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-(1-pyrrolidin-1-ylethylidene)cyclohexane-1,3-dione
PubChem CID788250
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name5,5-dimethyl-2-(1-pyrrolidin-1-ylethylidene)cyclohexane-1,3-dione
SMILESCC(=C1C(=O)CC(C)(C)CC1=O)N1CCCC1
InChIInChI=1S/C14H21NO2/c1-10(15-6-4-5-7-15)13-11(16)8-14(2,3)9-12(13)17/h4-9H2,1-3H3
InChIKeyGVPQIMQHDUYEEC-UHFFFAOYSA-N
XLogP2.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5,5-Dimethyl-2-propanoyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
CID 2467223
5,5-Dimethyl-2-pentanoyl-3-(1-pyrrolidinyl)-2-cyclohexen-1-one
CID 5192558
2-(1-Pyrrolidin-1-ylpentylidene)cyclohexane-1,3-dione
CID 2372898
2-Acetyl-5,5-dimethyl-3-(1-pyrrolidinyl)-2-cyclohexen-1-one
CID 12769005
(1S,2E,5R)-6,6-dimethyl-2-(1-pyrrolidin-1-ylethylidene)bicyclo[3.1.0]hexan-3-one
CID 21576615
2-Butanoyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
CID 613184
(2-(4,4-Dimethyl-2,6-dioxocyclohexylidene)-1-pyrrolidinyl)acetonitrile
CID 854074
3,5,5-Trimethyl-2-pyrrolidin-1-ylcyclohex-2-en-1-one
CID 69676667
2-[(2E)-2-(4-butyl-1-methylpyrrolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 130327944
5,5-dimethyl-2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione
CID 130327958
5,5-dimethyl-2-[(2E)-2-(1-propylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione
CID 130327960
5,5-dimethyl-2-[(E)-3-methyl-4-pyrrolidin-1-ylpent-3-en-2-ylidene]cyclohexane-1,3-dione
CID 154691788

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(1-pyrrolidin-1-ylethylidene)cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-(1-pyrrolidin-1-ylethylidene)cyclohexane-1,3-dione (CID 788250) is 5,5-dimethyl-2-(1-pyrrolidin-1-ylethylidene)cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-(1-pyrrolidin-1-ylethylidene)cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-(1-pyrrolidin-1-ylethylidene)cyclohexane-1,3-dione is CC(=C1C(=O)CC(C)(C)CC1=O)N1CCCC1.
What is the InChIKey of 5,5-dimethyl-2-(1-pyrrolidin-1-ylethylidene)cyclohexane-1,3-dione?
The InChIKey is GVPQIMQHDUYEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(15-6-4-5-7-15)13-11(16)8-14(2,3)9-12(13)17/h4-9H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-(1-pyrrolidin-1-ylethylidene)cyclohexane-1,3-dione?
5,5-dimethyl-2-(1-pyrrolidin-1-ylethylidene)cyclohexane-1,3-dione has a molecular weight of 235.33 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(1-pyrrolidin-1-ylethylidene)cyclohexane-1,3-dione is sourced from PubChem (CID 788250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).